[Pw_forum] Queries regarding fixed-spin moment phonon calculations and DFPT+U

Paolo Giannozzi giannozz at democritos.it
Fri Sep 21 11:29:58 CEST 2012

On Wed, 2012-09-19 at 11:44 +0530, Subhradip Ghosh wrote:

> I am curious to know whether the following would be possible by QE-5.0.1?
> 1) Fixed-spin moment phonon calculation for a metallic system.
> 2) Is DFPT+U (PRB 84, 161102(R)) implemented in QE-5.0.1?

1) Not sure, I don't think so
2) no

Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

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